Imaging surface structure and premelting of ice Ih with atomic resolution

Jiani Hong, Ye Tian (), Tiancheng Liang, Xinmeng Liu, Yizhi Song, Dong Guan, Zixiang Yan, Jiadong Guo, Binze Tang, Duanyun Cao, Jing Guo, Ji Chen, Ding Pan, Li-Mei Xu (), En-Ge Wang () and Ying Jiang ()
Additional contact information
Jiani Hong: Peking University
Ye Tian: Peking University
Tiancheng Liang: Peking University
Xinmeng Liu: Peking University
Yizhi Song: Peking University
Dong Guan: Peking University
Zixiang Yan: Peking University
Jiadong Guo: Peking University
Binze Tang: Peking University
Duanyun Cao: Beijing Institute of Technology
Jing Guo: Beijing Normal University
Ji Chen: Peking University
Ding Pan: The Hong Kong University of Science and Technology
Li-Mei Xu: Peking University
En-Ge Wang: Peking University
Ying Jiang: Peking University

Nature, 2024, vol. 630, issue 8016, 375-380

Abstract: Abstract Ice surfaces are closely relevant to many physical and chemical properties, such as melting, freezing, friction, gas uptake and atmospheric reaction1–8. Despite extensive experimental and theoretical investigations9–17, the exact atomic structures of ice interfaces remain elusive owing to the vulnerable hydrogen-bonding network and the complicated premelting process. Here we realize atomic-resolution imaging of the basal (0001) surface structure of hexagonal water ice (ice Ih) by using qPlus-based cryogenic atomic force microscopy with a carbon monoxide-functionalized tip. We find that the crystalline ice-Ih surface consists of mixed Ih- and cubic (Ic)-stacking nanodomains, forming $$\sqrt{19}\times \sqrt{19}$$ 19 × 19 periodic superstructures. Density functional theory reveals that this reconstructed surface is stabilized over the ideal ice surface mainly by minimizing the electrostatic repulsion between dangling OH bonds. Moreover, we observe that the ice surface gradually becomes disordered with increasing temperature (above 120 Kelvin), indicating the onset of the premelting process. The surface premelting occurs from the defective boundaries between the Ih and Ic domains and can be promoted by the formation of a planar local structure. These results put an end to the longstanding debate on ice surface structures and shed light on the molecular origin of ice premelting, which may lead to a paradigm shift in the understanding of ice physics and chemistry.

Date: 2024
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DOI: 10.1038/s41586-024-07427-8

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